2015-03-31T22:03:21ZExperimental and Theoretical Investigation of the Pyrrole/Al(100)Interfacehttp://hdl.handle.net/2307/318
<Title>Experimental and Theoretical Investigation of the Pyrrole/Al(100)Interface</Title>
<Authors>Ruocco, Alessandro; Chiodo, Letizia; Sforzini, Massimo; Palummo, Maurizia; Monachesi, Patrizia; Stefani, Giovanni</Authors>
<Issue Date>2009-12</Issue Date>
<Is part of>The journal of physical Chemistry A</Is part of>
<Volume>113</Volume>
<Pages>15193-15197</Pages>
<Abstract>The electronic properties of the pyrrole/Al(100) interface have beeninvestigated from both a theoretical and experimental point of view.Electron energy loss spectroscopy (EELS) in specular reflectiongeometry does not reveal modification of the electronic structure ofthe molecule when adsorbed on the Al surface. EELS results and the lowdesorption temperature of pyrrole indicate a weak molecule/metalinteraction. Ab initio calculations in the framework of thesingle-particle density functional theory within the local densityapproximation was used to investigate the adsorption energy andgeometry. The low adsorption energy, -0.51 eV per molecule, and thehigh N-Al distance, 1.98 angstrom, confirm the weak interaction ofpyrrole adsorbed on the Al Surface.</Abstract>2009-11-30T23:00:00Z